MMsINC Database Search


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MMsINC code: MMs02072564

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S1C=C(n2cc(nc12)-c1ccccc1)CC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C22H19N3OS/c26-21(24-12-6-10-17-9-4-5-11-20(17)24)13-18-15-27-22-23-19(14-25(18)22)16-7-2-1-3-8-16/h1-5,7-9,11,14-15H,6,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.576 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -5.95068	SlogP: 4.82367	Reactive groups: 0

Topological Properties
Globularity: 0.148623	Sterimol/B1: 2.48951	Sterimol/B2: 4.59826	Sterimol/B3: 5.50974
Sterimol/B4: 9.03617	Sterimol/L: 16.0094

Surface and Volume Properties
Accessible surface: 629.145	Positive charged surface: 346.996	Negative charged surface: 282.15	Volume: 355.75
Hydrophobic surface: 576.668	Hydrophilic surface: 52.477

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.